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Fluorine in PDB 5p9e: Rat Catechol O-Methyltransferase in Complex with N-[2-(5-Benzyl-1H-1, 2,4-Triazol-3-Yl)Ethyl]-5-(4-Fluorophenyl)-2,3-Dihydroxybenzamide at 1.50A

Enzymatic activity of Rat Catechol O-Methyltransferase in Complex with N-[2-(5-Benzyl-1H-1, 2,4-Triazol-3-Yl)Ethyl]-5-(4-Fluorophenyl)-2,3-Dihydroxybenzamide at 1.50A

All present enzymatic activity of Rat Catechol O-Methyltransferase in Complex with N-[2-(5-Benzyl-1H-1, 2,4-Triazol-3-Yl)Ethyl]-5-(4-Fluorophenyl)-2,3-Dihydroxybenzamide at 1.50A:
2.1.1.6;

Protein crystallography data

The structure of Rat Catechol O-Methyltransferase in Complex with N-[2-(5-Benzyl-1H-1, 2,4-Triazol-3-Yl)Ethyl]-5-(4-Fluorophenyl)-2,3-Dihydroxybenzamide at 1.50A, PDB code: 5p9e was solved by A.Ehler, C.Lerner, M.G.Rudolph, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 40.45 / 1.50
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 49.861, 53.716, 80.902, 90.00, 90.00, 90.00
R / Rfree (%) 16.5 / 18.4

Other elements in 5p9e:

The structure of Rat Catechol O-Methyltransferase in Complex with N-[2-(5-Benzyl-1H-1, 2,4-Triazol-3-Yl)Ethyl]-5-(4-Fluorophenyl)-2,3-Dihydroxybenzamide at 1.50A also contains other interesting chemical elements:

Magnesium (Mg) 1 atom
Chlorine (Cl) 2 atoms

Fluorine Binding Sites:

The binding sites of Fluorine atom in the Rat Catechol O-Methyltransferase in Complex with N-[2-(5-Benzyl-1H-1, 2,4-Triazol-3-Yl)Ethyl]-5-(4-Fluorophenyl)-2,3-Dihydroxybenzamide at 1.50A (pdb code 5p9e). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 2 binding sites of Fluorine where determined in the Rat Catechol O-Methyltransferase in Complex with N-[2-(5-Benzyl-1H-1, 2,4-Triazol-3-Yl)Ethyl]-5-(4-Fluorophenyl)-2,3-Dihydroxybenzamide at 1.50A, PDB code: 5p9e:
Jump to Fluorine binding site number: 1; 2;

Fluorine binding site 1 out of 2 in 5p9e

Go back to Fluorine Binding Sites List in 5p9e
Fluorine binding site 1 out of 2 in the Rat Catechol O-Methyltransferase in Complex with N-[2-(5-Benzyl-1H-1, 2,4-Triazol-3-Yl)Ethyl]-5-(4-Fluorophenyl)-2,3-Dihydroxybenzamide at 1.50A


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of Rat Catechol O-Methyltransferase in Complex with N-[2-(5-Benzyl-1H-1, 2,4-Triazol-3-Yl)Ethyl]-5-(4-Fluorophenyl)-2,3-Dihydroxybenzamide at 1.50A within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F304

b:8.7
occ:0.50
 F13 A:77S304 0.0 8.7 0.5
F13 A:77S304 0.2 6.4 0.5
C10 A:77S304 1.3 7.7 0.5
C10 A:77S304 1.4 5.4 0.5
C9 A:77S304 2.4 7.0 0.5
C11 A:77S304 2.4 7.4 0.5
C11 A:77S304 2.4 5.0 0.5
C9 A:77S304 2.4 4.6 0.5
C1 A:D1D305 3.6 13.9 1.0
C8 A:77S304 3.6 6.8 0.5
C12 A:77S304 3.6 6.9 0.5
C12 A:77S304 3.7 4.5 0.5
C8 A:77S304 3.7 4.4 0.5
S1 A:D1D305 3.7 14.5 1.0
C7 A:77S304 4.1 6.4 0.5
C7 A:77S304 4.2 3.9 0.5
S4 A:D1D305 4.4 14.4 1.0
C2 A:D1D305 5.0 14.0 1.0

Fluorine binding site 2 out of 2 in 5p9e

Go back to Fluorine Binding Sites List in 5p9e
Fluorine binding site 2 out of 2 in the Rat Catechol O-Methyltransferase in Complex with N-[2-(5-Benzyl-1H-1, 2,4-Triazol-3-Yl)Ethyl]-5-(4-Fluorophenyl)-2,3-Dihydroxybenzamide at 1.50A


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of Rat Catechol O-Methyltransferase in Complex with N-[2-(5-Benzyl-1H-1, 2,4-Triazol-3-Yl)Ethyl]-5-(4-Fluorophenyl)-2,3-Dihydroxybenzamide at 1.50A within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F304

b:6.4
occ:0.50
 F13 A:77S304 0.0 6.4 0.5
F13 A:77S304 0.2 8.7 0.5
C10 A:77S304 1.3 7.7 0.5
C10 A:77S304 1.3 5.4 0.5
C9 A:77S304 2.3 7.0 0.5
C9 A:77S304 2.4 4.6 0.5
C11 A:77S304 2.4 7.4 0.5
C11 A:77S304 2.4 5.0 0.5
C1 A:D1D305 3.4 13.9 1.0
C8 A:77S304 3.6 6.8 0.5
S1 A:D1D305 3.6 14.5 1.0
C12 A:77S304 3.6 6.9 0.5
C8 A:77S304 3.6 4.4 0.5
C12 A:77S304 3.6 4.5 0.5
C7 A:77S304 4.1 6.4 0.5
C7 A:77S304 4.1 3.9 0.5
S4 A:D1D305 4.3 14.4 1.0
C2 A:D1D305 4.8 14.0 1.0

Reference:

C.Lerner, M.G.Rudolph. Crystal Structure of A Comt Complex To Be Published.
Page generated: Thu Aug 1 12:44:40 2024

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